ChEMBL · Example Payload

Similarity Search Example

Drug DiscoveryBioactivityMoleculesCheminformaticsLife SciencesBioinformaticsPharmacologyEMBL-EBI

Similarity Search Example is an example object payload from ChEMBL, with 4 top-level fields. It illustrates the shape of data this provider's APIs accept or return.

Top-level fields

_comment_descriptionmetamolecules

Example Payload

{
  "_comment": "Example: GET /chembl/api/data/similarity/CC(=O)Oc1ccccc1C(=O)O/70?format=json",
  "_description": "Similarity search for molecules similar to Aspirin (SMILES: CC(=O)Oc1ccccc1C(=O)O) with Tanimoto similarity >= 70%",
  "meta": {
    "limit": 20,
    "next": null,
    "offset": 0,
    "previous": null,
    "total_count": 5
  },
  "molecules": [
    {
      "molecule_chembl_id": "CHEMBL25",
      "pref_name": "ASPIRIN",
      "similarity": 1.0,
      "max_phase": 4,
      "molecule_type": "Small molecule",
      "molecule_structures": {
        "canonical_smiles": "CC(=O)Oc1ccccc1C(=O)O",
        "standard_inchi_key": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N"
      }
    },
    {
      "molecule_chembl_id": "CHEMBL1213498",
      "pref_name": "BENORILATE",
      "similarity": 0.78,
      "max_phase": 4,
      "molecule_type": "Small molecule",
      "molecule_structures": {
        "canonical_smiles": "CC(=O)Oc1ccc(NC(C)=O)cc1OC(=O)c1ccccc1",
        "standard_inchi_key": "FABUFPQFXZVHFB-UHFFFAOYSA-N"
      }
    },
    {
      "molecule_chembl_id": "CHEMBL454754",
      "pref_name": "SALSALATE",
      "similarity": 0.72,
      "max_phase": 4,
      "molecule_type": "Small molecule",
      "molecule_structures": {
        "canonical_smiles": "OC(=O)c1ccccc1Oc1ccccc1C(=O)O",
        "standard_inchi_key": "PLRACCBDVIHHLZ-UHFFFAOYSA-N"
      }
    }
  ]
}